-
Train the SAE and PAE using Fingerprints instead of SMILES.
- Attempt 1: Train with the initial experiment setup using Morgan fingerprint.
- Required modification: Change the first and last layer t…
-
**Summary !!!**
- **BioModel Name**: Sun2017 - predictive and interpretable models for PAMPA permeability 7.
- **BioModel Tag**: fair AIML, Machine learning model
- **Metadata Comments**:
…
-
Do we need to define them somewhere?
-
Thanks for gathering this resource! Would it be appropriate to make a PR adding DeepChem (https://github.com/deepchem/deepchem) to the list of tools for QSPR/modeling? I'm happy to make a PR if that w…
-
What do you think we should do to be more consistent?
-
**Hello All:**
--
I am computing descriptors for a set of compounds using a code similar to the one shown below:
```
# create descriptor calculator with ALL descriptors
suppl = Chem.SmilesMol…
-
test
-
Some of the AtomTypeEState indices for elements are empty. I believe they should be zero.
for example in mordred the index 938 | | MAXsLi | AtomTypeEState (‘max’, ‘sLi’)
This is an E-state index…
-
### Duplicates
- [X] I have searched the existing issues
### Latest version
- [X] I have tested the latest version
### Steps to reproduce 🕹
Link to live example:
https://codesandbox.io…
-
### Summary
We have partnered with [BioModels](https://www.ebi.ac.uk/biomodels/) at [EMBL-EBI](https://www.ebi.ac.uk/) (Hinxton) to explore potential ways to incorporate Ersilia's models into well-es…